tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate

C15H28N2O3 — CID 24688946

IUPACtert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCCCCC1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(19)16-10-8-9-13(18)17-11-6-4-5-7-12-17/h4-12H2,1-3H3,(H,16,19)
InChIKeyWESLPAWPSAZVJH-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate

tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate (PubChem CID 24688946) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
PubChem CID24688946
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCCCCC1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(19)16-10-8-9-13(18)17-11-6-4-5-7-12-17/h4-12H2,1-3H3,(H,16,19)
InChIKeyWESLPAWPSAZVJH-UHFFFAOYSA-N
XLogP2.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]carbamate
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tert-butyl N-[2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate (CID 24688946) is tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N1CCCCCC1.
What is the InChIKey of tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate?
The InChIKey is WESLPAWPSAZVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-15(2,3)20-14(19)16-10-8-9-13(18)17-11-6-4-5-7-12-17/h4-12H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate?
tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate has a molecular weight of 284.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate is sourced from PubChem (CID 24688946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).